2-methylbut-3-en-2-ylsulfanylbenzene

C11H14S — CID 11469409

IUPAC2-methylbut-3-en-2-ylsulfanylbenzene
SMILESC=CC(C)(C)Sc1ccccc1
InChIInChI=1S/C11H14S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyJLZYWWNLSIWNAF-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.74
Rot. Bonds3

About 2-methylbut-3-en-2-ylsulfanylbenzene

2-methylbut-3-en-2-ylsulfanylbenzene (PubChem CID 11469409) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-methylbut-3-en-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2-methylbut-3-en-2-ylsulfanylbenzene
PubChem CID11469409
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name2-methylbut-3-en-2-ylsulfanylbenzene
SMILESC=CC(C)(C)Sc1ccccc1
InChIInChI=1S/C11H14S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3
InChIKeyJLZYWWNLSIWNAF-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-ylsulfanylbenzene?
The IUPAC name of 2-methylbut-3-en-2-ylsulfanylbenzene (CID 11469409) is 2-methylbut-3-en-2-ylsulfanylbenzene.
What is the SMILES notation for 2-methylbut-3-en-2-ylsulfanylbenzene?
The canonical SMILES for 2-methylbut-3-en-2-ylsulfanylbenzene is C=CC(C)(C)Sc1ccccc1.
What is the InChIKey of 2-methylbut-3-en-2-ylsulfanylbenzene?
The InChIKey is JLZYWWNLSIWNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h4-9H,1H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-ylsulfanylbenzene?
2-methylbut-3-en-2-ylsulfanylbenzene has a molecular weight of 178.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-ylsulfanylbenzene is sourced from PubChem (CID 11469409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).